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2 results for “acid-base chemistry”
Dataset of "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C"
<p>Liquid-jet photoemission spectroscopy (LJ-PES) directly probes the electronic structure of solutes<br>and solvents. It also emerges as a novel tool to explore chemical structure in aqueous solutions, yet<br>the scope of the approach has to be examined. Here, we present a pH-dependent liquid-jet photoelectron<br>spectroscopic investigation of ascorbic acid (vitamin C). We combine core-level photoelectron<br>spectroscopy and ab initio calculations, allowing us to site-specifically explore the acid-base chemistry<br>of the biomolecule. For the first time, we demonstrate the capability of the method to simultaneously<br>assign two deprotonation sites within the molecule. We show that a large change in chemical shift<br>appears even for atoms distant several bonds from the chemically modified group. Furthermore, we<br>present a highly efficient and accurate computational protocol based on a single structure using the<br>maximum overlap method for modeling core-level photoelectron spectra in aqueous environments.<br>This work poses a broader question: To what extent can LJ-PES complement established structural<br>techniques such as nuclear magnetic resonance? Answering this question is highly relevant in view<br>of the large number of incorrect molecular structures published.</p>
Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C
<p>Dataset pertaining to the article "Liquid-Jet Photoemission Spectroscopy as a Structural Tool: Site-Specific Acid-Base Chemistry of Vitamin C", submitted to Physical Chemistry Chemical Physics. Here, we demonstrate how liquid-jet photoemission spectroscopy can be systematically used for chemical analysis, probing tautomeric forms and deprotonation sites in aqueous vitamin C. We also present a fast and reliable computational protocol to model the spectra.</p> <p> </p> <p>Files with extension .h5 are hdf5-files structured according to the NeXus standard v2022.07, see<br>https://www.nexusformat.org/<br>https://fairmat-experimental.github.io/nexus-fairmat-proposal/50433d9039b3f33299bab338998acb5335cd8951/mpes-structure.html<br>NeXus data files can be opened with any software capable of opening hdf5-structured files. The following viewers are adapted to the specifics of the NeXus data format:<br>* nexpy (distributed with python)<br>* https://h5web.panosc.eu/h5wasm (web-based NeXus viewer maintained by the European Photon and Neutron Open Science Cloud-consortium)</p> <p><br>The following files are provided:</p> <p><strong>Photoemission data pertaining to vitamin C PES measurements:</strong></p> <p>vitamin-C.h5</p> <p> </p> <p><strong>Computational data for Figures 3, 5, and 6: binding energy values (plain text) from which the spectra were modeled, optimized molecular geometries (XYZ coordinates, distances in angstroms) used in the calculations, and a sample input for the binding energy calculation. All data for each figure are packed in a zip file.</strong></p> <p>COMPUTATIONAL-DATA-Fig3.zip<br>COMPUTATIONAL-DATA-Fig5.zip<br>COMPUTATIONAL-DATA-Fig6.zip<br><br><br></p> <p><strong>Numeric representations of the traces shown in the article's figures (space-separated or comma-separated ascii-files):</strong></p> <p><strong>Figure 3:</strong><br>EXPT.dat<br>TAUTOMER-A.dat<br>TAUTOMER-B.dat<br>C2.dat<br>C3.dat<br>C5.dat<br>C6.dat<br>C2+C3.dat<br>C2+C5.dat<br>C2+C6.dat<br>C3+C5.dat<br>C3+C6.dat<br>C5+C6.dat</p> <p><strong>Figure 5:</strong><br>EXPT.dat<br>TAUTOMER-A.dat<br>C3.dat<br>C2+C3.dat</p> <p><strong>Figure 6:</strong><br>EXPT.dat<br>C3.dat<br>C3-UFF-ensemble.dat<br>C3-Bondi-single.dat<br>C3-Bondi-ensemble.dat<br>TAUTOMER-A.dat<br>TAUTOMER-A-ensemble.dat<br>C2+C3.dat<br>C2+C3-ensemble.dat</p> <p><strong>Figure S1:</strong><br>EXPT.dat<br>EXPT-850eV.dat</p> <p> </p> <p>Version history:<br>4: Data from version 2 reuploaded<br>3: Experimental NeXus-data added<br>2: Computational data and figure traces added<br>1: Initial upload</p> <p>Contact person for questions regarding this data set: Lukas Tomanik, tomanikl@vscht.cz . If you use these data for your scientific work we are curious to learn about it.</p>
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